tetraconazole_CONF42_water

Title:	tetraconazole_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433115
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF42_water
Cl	-1.536285	0.800960	-2.924431
Cl	-3.238707	3.280716	1.492837
F	3.783676	-1.175499	0.964414
F	4.059149	-0.745093	-1.133466
F	3.487524	1.486680	1.508923
F	3.696833	1.955396	-0.614748
O	2.122009	-0.200811	-0.170035
N	-1.547213	-2.656214	-0.144660
N	-0.985165	-3.274266	0.897996
N	-3.108697	-2.720866	1.367172
C	0.096206	-1.039231	-1.081476
C	-0.791888	-2.272674	-1.311955
C	1.361293	-1.408210	-0.325512
C	-0.702348	0.069196	-0.441409
C	-1.490455	0.936225	-1.195610
C	-0.748598	0.226834	0.942086
C	3.440375	-0.294479	-0.009220
C	-2.272157	1.926180	-0.619658
C	-1.520791	1.200683	1.550172
C	-2.800731	-2.319732	0.157857
C	-2.274758	2.048942	0.757879
C	4.034278	1.067258	0.346244
C	-1.958998	-3.289477	1.772114
H	0.413671	-0.724285	-2.078025
H	-1.509067	-2.061747	-2.103111
H	-0.194198	-3.121351	-1.642592
H	1.159489	-1.839969	0.654983
H	1.907279	-2.150384	-0.911352
H	-0.171212	-0.426604	1.582034
H	-2.866112	2.584962	-1.237439
H	-1.528511	1.292181	2.626973
H	-3.453317	-1.808772	-0.532618
H	5.119552	1.028889	0.445120
H	-1.836042	-3.742229	2.743376

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.734710
Cl2	C21	1.728186
F3	C17	1.357209
F4	C17	1.360097
F5	C22	1.351546
F6	C22	1.351356
O7	C17	1.331437
O7	C13	1.435505
N8	N9	1.336046
N8	C20	1.332683
N8	C12	1.442289
N9	C23	1.308688
N10	C23	1.345029
N10	C20	1.310799
C11	H24	1.092284
C11	C13	1.519234
C11	C14	1.508637
C11	C12	1.537275
C12	H25	1.088469
C12	H26	1.089407
C13	H28	1.091848
C13	H27	1.090189
C14	C16	1.393215
C14	C15	1.393439
C15	C18	1.386647
C16	H29	1.081614
C16	C19	1.383630
C17	C22	1.527548
C18	C21	1.382999
C18	H30	1.080939
C19	C21	1.384102
C19	H31	1.080709
C20	H32	1.078751
C22	H33	1.090444
C23	H34	1.078635

Solvation input


CPCM Dielectric	-0.03040887Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43175950	Eh
Nuclear Repulsion	2369.31822617	Eh
Electronic Energy	-4430.74998566	Eh
One Electron Energy	-7550.82981666	Eh
Two Electron Energy	3120.07983099	Eh
Potential Energy	-4117.31369196	Eh
Kinetic Energy	2055.88193246	Eh
Virial Ratio	2.00269949
Dispersion correction	-0.019512169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.29523	11.02539	0.73016
y	-17.23361	16.49276	-0.74085
z	0.87617	-2.07292	-1.19675
μ [Debye]			4.03033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4317595	Eh
Final Single Point Energy	-2061.45127167
CPCM Dielectric	-0.03040887	Eh
Nuclear Repulsion	2369.31822617	Eh
Dispersion correction	-0.019512169	Eh

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